N-[2-(adamantan-1-yl)ethyl]-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 376495
• 分子式: C29H40N2O5
• 平均质量: 496.6383
• 单一同位素质量: 496.29372239
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CCC12CC3CC(C2)CC(C1)C3)C)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CCC12CC3CC(C2)CC(C1)C3)C)c1ccccc1OC
• InChI: InChI=1S/C29H40N2O5/c1-30(9-8-28-15-20-12-21(16-28)14-22(13-20)17-28)25(32)18-29(23-6-4-5-7-24(23)36-3)19-26(33)31(27(29)34)10-11-35-2/h4-7,20-22H,8-19H2,1-3H3
• InChIKey: ICBOVTRSGFWYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)ethyl]-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[2-(adamantan-1-yl)ethyl]-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-[2-(1-adamantyl)ethyl]-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.503418
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7376494
• LogD (pH = 7.4): 2.7376494
• Log P: 2.7376494
• 摩尔折射率: 136.6768 cm^3
• 极化性: 53.638153 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.46
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8